%mem=3200mb
%nproc=4
%chk=tiofenozncl3.chk
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
opt=modredun freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
 S                 -1.72295582   -0.63290545    0.08147982
 C                 -2.03390910    0.15503554   -1.44606418
 C                 -2.58659199    1.38396353   -1.17937467
 C                 -2.95919512    1.57154102    0.20601945
 C                 -2.69341187    0.48704530    1.00606567
 H                 -1.83703127   -0.25035618   -2.41652627
 H                 -2.74238031    2.12922558   -1.93118214
 H                 -3.41533500    2.46800736    0.57096396
 H                 -3.02833747    0.34937637    2.01292817
 Zn                 0.45975744   -0.62455432    0.66739201
 Cl                 1.50782935    1.05480873   -0.38088515
 Cl                 0.63701513   -0.34799548    2.88317515
 Cl                 1.39782503   -2.57219900    0.08061317

1 10 F

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd

--link1--
%mem=3200mb
%nproc=4
%chk=tiofenozncl3.chk
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
geom=checkpoint guess=read opt=modredun freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1

1 10 A

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


